4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline

C17H14F2N4O4S — CID 133299297

IUPAC4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccccc1-n1cccn1
InChIInChI=1S/C17H14F2N4O4S/c18-17(19)28(26,27)13-6-7-14(16(10-13)23(24)25)20-11-12-4-1-2-5-15(12)22-9-3-8-21-22/h1-10,17,20H,11H2
InChIKeyMYOPYSPVUVMZFD-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.39
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline

4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline (PubChem CID 133299297) has the molecular formula C17H14F2N4O4S and a molecular weight of 408.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
PubChem CID133299297
Molecular FormulaC17H14F2N4O4S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccccc1-n1cccn1
InChIInChI=1S/C17H14F2N4O4S/c18-17(19)28(26,27)13-6-7-14(16(10-13)23(24)25)20-11-12-4-1-2-5-15(12)22-9-3-8-21-22/h1-10,17,20H,11H2
InChIKeyMYOPYSPVUVMZFD-UHFFFAOYSA-N
XLogP3.39
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
CID 31982938
2-methylsulfonyl-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133270594
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133399716
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133498007
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133375415

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline (CID 133299297) is 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccccc1-n1cccn1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline?
The InChIKey is MYOPYSPVUVMZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4S/c18-17(19)28(26,27)13-6-7-14(16(10-13)23(24)25)20-11-12-4-1-2-5-15(12)22-9-3-8-21-22/h1-10,17,20H,11H2.
What are the key properties of 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline?
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline has a molecular weight of 408.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 133299297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).